Information card for entry 1556101

Structure parameters

• Formula: C52 H48 N4 O3
• Calculated formula: C52 H48 N4 O3
• SMILES: [C@@H]1(O[C@@H](C2=C(c3ccc(cc3)C)c3[nH]c(C(c4ccc(C)cc4)=c4nc(C(c5ccc(C)cc5)=c5[nH]c(=C(C1=N2)c1ccc(cc1)C)cc5)cc4)cc3)OCC)OCC.[C@H]1(O[C@H](C2=C(c3ccc(cc3)C)c3[nH]c(C(c4ccc(C)cc4)=c4nc(C(c5ccc(C)cc5)=c5[nH]c(=C(C1=N2)c1ccc(cc1)C)cc5)cc4)cc3)OCC)OCC
• Title of publication: Free base meso-tetraaryl-morpholinochlorins and porpholactone from meso-tetraaryl-2,3-dihydroxy-chlorin.
• Authors of publication: McCarthy, Jason R.; Jenkins, Hilary A.; Brückner, Christian
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 19 - 22
• a: 9.935 ± 0.002 Å
• b: 15.483 ± 0.003 Å
• c: 15.666 ± 0.003 Å
• α: 66.557 ± 0.003°
• β: 76.89 ± 0.004°
• γ: 77.978 ± 0.004°
• Cell volume: 2134.4 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No